CID 543129

5-heptyn-3-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CCC(CC#CC)O

InChI

InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h7-8H,4,6H2,1-2H3

InChIKey

VOHBMHAELZLACG-UHFFFAOYSA-N

Compound name

hept-5-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 112.08881 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	113.09609	123.5
[M+Na]+	135.07803	132.4
[M-H]-	111.08153	122.2
[M+NH4]+	130.12263	143.6
[M+K]+	151.05197	130.8
[M+H-H2O]+	95.086070	113.7
[M+HCOO]-	157.08701	139.7
[M+CH3COO]-	171.10266	177.6
[M+Na-2H]-	133.06348	128.1
[M]+	112.08826	118.3
[M]-	112.08936	118.3

Literature stripe

literature stripe

Patent stripe

patents stripe